8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline

C22H13BrN4O2 — CID 46251388

IUPAC8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline
SMILESO=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4ccc(Br)cc4c32)c1
InChIInChI=1S/C22H13BrN4O2/c23-15-9-10-20-18(11-15)22-19(13-24-20)21(14-5-2-1-3-6-14)25-26(22)16-7-4-8-17(12-16)27(28)29/h1-13H
InChIKeyGSIXJMALWTTXMC-UHFFFAOYSA-N
MW445.28 g/mol
LogP5.91
Rot. Bonds3

About 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline

8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline (PubChem CID 46251388) has the molecular formula C22H13BrN4O2 and a molecular weight of 445.28 g/mol. Its IUPAC name is 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline
PubChem CID46251388
Molecular FormulaC22H13BrN4O2
Molecular Weight445.28 g/mol
Exact Mass444.02
IUPAC Name8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline
SMILESO=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4ccc(Br)cc4c32)c1
InChIInChI=1S/C22H13BrN4O2/c23-15-9-10-20-18(11-15)22-19(13-24-20)21(14-5-2-1-3-6-14)25-26(22)16-7-4-8-17(12-16)27(28)29/h1-13H
InChIKeyGSIXJMALWTTXMC-UHFFFAOYSA-N
XLogP5.91
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline?
The IUPAC name of 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline (CID 46251388) is 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline.
What is the SMILES notation for 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline?
The canonical SMILES for 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline is O=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4ccc(Br)cc4c32)c1.
What is the InChIKey of 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline?
The InChIKey is GSIXJMALWTTXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN4O2/c23-15-9-10-20-18(11-15)22-19(13-24-20)21(14-5-2-1-3-6-14)25-26(22)16-7-4-8-17(12-16)27(28)29/h1-13H.
What are the key properties of 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline?
8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline has a molecular weight of 445.28 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3-nitrophenyl)-3-phenylpyrazolo[4,3-c]quinoline is sourced from PubChem (CID 46251388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).